1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid

C38H39Cl2N5O6 — CID 146297350

About 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid

1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid (PubChem CID 146297350) has the molecular formula C38H39Cl2N5O6 and a molecular weight of 732.67 g/mol. Its IUPAC name is 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid
• PubChem CID: 146297350
• Molecular Formula: C38H39Cl2N5O6
• Molecular Weight: 732.67 g/mol
• Exact Mass: 731.23
• IUPAC Name: 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC4(C(=O)O)CC4)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C38H39Cl2N5O6/c1-49-34-21(18-41-20-23-10-14-32(46)43-23)9-12-30(44-34)28-8-4-7-27(33(28)40)24-5-3-6-26-25(24)11-13-31(26)51-36-29(39)17-22(35(45-36)50-2)19-42-38(15-16-38)37(47)48/h3-9,12,17,23,31,41-42H,10-11,13-16,18-20H2,1-2H3,(H,43,46)(H,47,48)/t23-,31-/m0/s1
• InChIKey: IXRLYWBJMPJWGK-FWUCURJTSA-N
• XLogP: 6.28
• TPSA: 143.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.67
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid (CID 146297350) is 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC4(C(=O)O)CC4)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid?

The InChIKey is IXRLYWBJMPJWGK-FWUCURJTSA-N. The full InChI is InChI=1S/C38H39Cl2N5O6/c1-49-34-21(18-41-20-23-10-14-32(46)43-23)9-12-30(44-34)28-8-4-7-27(33(28)40)24-5-3-6-26-25(24)11-13-31(26)51-36-29(39)17-22(35(45-36)50-2)19-42-38(15-16-38)37(47)48/h3-9,12,17,23,31,41-42H,10-11,13-16,18-20H2,1-2H3,(H,43,46)(H,47,48)/t23-,31-/m0/s1.

What are the key properties of 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid?

1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid has a molecular weight of 732.67 g/mol, XLogP of 6.28, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146297350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).